1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide

C19H21BrN6O2 — CID 53121111

IUPAC1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H21BrN6O2/c1-12(2)22-18(27)13-3-8-17-16(11-13)24-25-26(17)10-9-21-19(28)23-15-6-4-14(20)5-7-15/h3-8,11-12H,9-10H2,1-2H3,(H,22,27)(H2,21,23,28)
InChIKeyJXBADLCGQIVRQD-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.15
Rot. Bonds6

About 1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide

1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide (PubChem CID 53121111) has the molecular formula C19H21BrN6O2 and a molecular weight of 445.32 g/mol. Its IUPAC name is 1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
PubChem CID53121111
Molecular FormulaC19H21BrN6O2
Molecular Weight445.32 g/mol
Exact Mass444.09
IUPAC Name1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H21BrN6O2/c1-12(2)22-18(27)13-3-8-17-16(11-13)24-25-26(17)10-9-21-19(28)23-15-6-4-14(20)5-7-15/h3-8,11-12H,9-10H2,1-2H3,(H,22,27)(H2,21,23,28)
InChIKeyJXBADLCGQIVRQD-UHFFFAOYSA-N
XLogP3.15
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121084
ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121107
methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121135
1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121118
N-cyclopentyl-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121165
N-cyclopentyl-1-[2-[(3,5-dimethylphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121155
1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea
CID 53120969
N,N-diethyl-1-[2-(phenylcarbamoylamino)ethyl]benzotriazole-5-carboxamide
CID 53121059
1-(4-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110985
1-ethyl-N-[3-(propan-2-ylcarbamoylamino)phenyl]benzotriazole-5-carboxamide
CID 31886468
N-[(2R)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 95075615
N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 95075614

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide?
The IUPAC name of 1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide (CID 53121111) is 1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide.
What is the SMILES notation for 1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide?
The canonical SMILES for 1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide is CC(C)NC(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide?
The InChIKey is JXBADLCGQIVRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O2/c1-12(2)22-18(27)13-3-8-17-16(11-13)24-25-26(17)10-9-21-19(28)23-15-6-4-14(20)5-7-15/h3-8,11-12H,9-10H2,1-2H3,(H,22,27)(H2,21,23,28).
What are the key properties of 1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide?
1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide has a molecular weight of 445.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53121111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).